N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H18ClN3O4S — CID 3457731

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C20H18ClN3O4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-18(25)22-20-24-23-19(29-20)12-28-15-7-5-14(21)6-8-15/h3-11H,12H2,1-2H3,(H,22,24,25)
InChIKeyDHROOHMPZNIQBK-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.44
Rot. Bonds8

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3457731) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3457731
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C20H18ClN3O4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-18(25)22-20-24-23-19(29-20)12-28-15-7-5-14(21)6-8-15/h3-11H,12H2,1-2H3,(H,22,24,25)
InChIKeyDHROOHMPZNIQBK-UHFFFAOYSA-N
XLogP4.44
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1194470
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 19226922
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3457731) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DHROOHMPZNIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-18(25)22-20-24-23-19(29-20)12-28-15-7-5-14(21)6-8-15/h3-11H,12H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 431.90 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3457731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).